Structure database (LMSD)

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LM IDLMPR01070262
Common NameAntheraxanthin
Systematic Name-
Synonyms-
Exact Mass
584.4229 (neutral)    Calculate m/z:
FormulaC40H56O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5281223
KEGG IDC08579
CHEBI ID27867
InChIKeyOFNSUWBAQRCHAV-OYQUVCAXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
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SMILES
[C@]12(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C[C@]1(O2)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings3Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
663.45Topological Polar
Surface Area
52.99Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP10.90Molar
Refractivity
185.74